cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol

C33H33F2N9O — CID 137255114

IUPACcyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(O)C7CCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H33F2N9O/c1-44(2)9-8-37-23-11-20(10-22(34)15-23)28-31-27(6-7-38-28)40-32(41-31)30-25-13-19(14-26(35)29(25)42-43-30)21-12-24(17-36-16-21)39-33(45)18-4-3-5-18/h6-7,10-18,33,37,39,45H,3-5,8-9H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyUXSDGFNJMZXVKC-UHFFFAOYSA-N
MW609.69 g/mol
LogP6.01
Rot. Bonds10

About cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol

cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137255114) has the molecular formula C33H33F2N9O and a molecular weight of 609.69 g/mol. Its IUPAC name is cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137255114
Molecular FormulaC33H33F2N9O
Molecular Weight609.69 g/mol
Exact Mass609.28
IUPAC Namecyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(O)C7CCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H33F2N9O/c1-44(2)9-8-37-23-11-20(10-22(34)15-23)28-31-27(6-7-38-28)40-32(41-31)30-25-13-19(14-26(35)29(25)42-43-30)21-12-24(17-36-16-21)39-33(45)18-4-3-5-18/h6-7,10-18,33,37,39,45H,3-5,8-9H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyUXSDGFNJMZXVKC-UHFFFAOYSA-N
XLogP6.01
TPSA130.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 56.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137255114) is cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol is CN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(O)C7CCC7)c6)cc45)nc23)c1.
What is the InChIKey of cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is UXSDGFNJMZXVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N9O/c1-44(2)9-8-37-23-11-20(10-22(34)15-23)28-31-27(6-7-38-28)40-32(41-31)30-25-13-19(14-26(35)29(25)42-43-30)21-12-24(17-36-16-21)39-33(45)18-4-3-5-18/h6-7,10-18,33,37,39,45H,3-5,8-9H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 609.69 g/mol, XLogP of 6.01, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137255114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).